Information card for entry 2218102

Structure parameters

• Chemical name: 5-Butylamino-6-(4-fluorophenyl)-7-oxo-1-<i>p</i>-tolyl-6,7-dihydro- 1<i>H</i>-pyrazolo[4,3-<i>d</i>]pyrimidine-3-carbonitrile
• Formula: C23 H21 F N6 O
• Calculated formula: C23 H21 F N6 O
• SMILES: Cc1ccc(cc1)n1c2c(c(C#N)n1)nc(n(c2=O)c1ccc(cc1)F)NCCCC
• Title of publication: 5-Butylamino-6-(4-fluorophenyl)-7-oxo-1-<i>p</i>-tolyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>d</i>]pyrimidine-3-carbonitrile
• Authors of publication: Hu, Ji-Huan; Wu, Ming-Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o845
• a: 11.88 ± 0.0005 Å
• b: 9.3602 ± 0.00004 Å
• c: 19.0053 ± 0.0008 Å
• α: 90°
• β: 91.178 ± 0.001°
• γ: 90°
• Cell volume: 2112.93 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes